N-(oxolan-2-ylmethyl)-3-{1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}propanamide

• ChemBase编号: 539376
• 分子式: C19H26F3N3O2
• 平均质量: 385.4238496
• 单一同位素质量: 385.19771175
• SMILES: n1c(N2CCC(CC2)CCC(=O)NCC2OCCC2)cccc1C(F)(F)F
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O2/c20-19(21,22)16-4-1-5-17(24-16)25-10-8-14(9-11-25)6-7-18(26)23-13-15-3-2-12-27-15/h1,4-5,14-15H,2-3,6-13H2,(H,23,26)
• InChIKey: ZWDJOGHSAHMZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-{1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-{1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}propanamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-3-{1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.468564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2625504
• LogD (pH = 7.4): 3.2633665
• Log P: 3.263377
• 摩尔折射率: 96.7765 cm^3
• 极化性: 36.07503 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.13
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7